4-(3-fluorophenyl)-1H-imidazole-2-carbaldehyde

• ChemBase ID: 803435
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: [nH]1c(nc(c1)c1cc(ccc1)F)C=O
• Canonical SMILES: O=Cc1[nH]cc(n1)c1cccc(c1)F
• InChI: InChI=1S/C10H7FN2O/c11-8-3-1-2-7(4-8)9-5-12-10(6-14)13-9/h1-6H,(H,12,13)
• InChIKey: BIHVFZQVXSDVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 4-(3-fluorophenyl)-1H-imidazole-2-carbaldehyde
• Synonyms: 4-(3-FLUOROPHENYL)-1H-IMIDAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 10.490735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4060256
• LogD (pH = 7.4): 2.4089131
• Log P: 2.4092934
• Molar Refractivity: 50.0414 cm^3
• Polarizability: 19.649336 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%